Chitosan Catalyzed Novel Piperidinium Dicoumarol: Green Synthesis, X-ray Diffraction, Hirshfeld Surface and DFT Studies

Mohammad Asad; Muhammad Nadeem Arshad; Mohammed Musthafa T.N.; Abdullah Mohamed Asiri

doi:10.3390/polym14091854

Back

Chitosan Catalyzed Novel Piperidinium Dicoumarol: Green Synthesis, X-ray Diffraction, Hirshfeld Surface and DFT Studies

Article 2022 en

Authors

MA
Mohammad Asad
MA
Muhammad Nadeem Arshad
MT
Mohammed Musthafa T.N.

Abstract

1 min read

The novel piperidinium dicoumarol has been synthesized by the reaction of 3-formylchromone, 4-hydroxycoumarin, and piperidine under chitosan catalyzed solvent-free green conditions. FT-IR and NMR spectroscopy established the structure of dicoumarol, which was further confirmed by a single X-ray diffraction study. The single diffraction study has revealed the hydrogen bonding interactions, which were further validated by Hirshfeld surface analysis. Geometry optimizations of dicoumarol have been performed at the DFT level of theory by the B3LYP acting along with Gaussian 16, revision B.01 to calculate the geometric and electronic structure parameters.

Discussion(0)

No comments yet. Be the first to comment.

Related publications

Article2023

Chitosan–Cu Catalyzed Novel Ferrocenated Spiropyrrolidines: Green Synthesis, Single Crystal X-ray Diffraction, Hirshfeld Surface and Antibacterial Studies

Mohammad Asad, Muhammad Nadeem Arshad, Abdullah Mohamed Asiri, Mohammed M. Rahman, Snigdha Kumaran, Mohammed Musthafa Thorakkattil Neerankuzhiyil

Article2023

Synthesis, structure elucidation, SC-XRD/DFT, molecular modelling simulations and DNA binding studies of 3,5-diphenyl-4,5-dihydro-1 H -pyrazole chalcones

Ghulam Mustafa, Sabreena Sabir, Sajjad Hussain Sumrra, Wardha Zafar, Muhammad Nadeem Arshad, Abrar U. Hassan, Arusa Akhtar, Muhammad Ashfaq, Maryam Ashfaq, Abdullah Mohamed Asiri

Article2019

Combining solid state NMR, powder X-ray diffraction, and DFT calculations for CsSc3F10 structure determination

Aydar Rakhmatullin, Mathieu Allix, Ilya B. Polovov, Dmitry S. Maltsev, А. В. Чукин, Rinat Bakirov, Catherine Bessada

Journal of Alloys and Compounds

Article2011

Benzylidene-bis-(4-Hydroxycoumarin) and Benzopyrano-Coumarin Derivatives: Synthesis, 1H/13C-NMR Conformational and X-ray Crystal Structure Studies and In Vitro Antiviral Activity Evaluations

Davorka Završnik, Samija Muratović, Damjan Makuc, Janez Plavec, Mario Cetina, Ante Nagl, De Clercq Erik, Jan Balzarini, Mladen Mintas

Article2020

X-ray Diffraction, NMR Studies, and DFT Calculations of the Room and High Temperature Structures of Rubidium Cryolite, Rb3AlF6

Aydar Rakhmatullin, František Šimko, Emmanuel Véron, Mathieu Allix, Charlotte Martineau, Andrew N. Fitch, Franck Fayon, Roman Shakhovoy, Kirill Okhotnikov, Vincent Sarou‐Kanian, Michal Korenko, Zuzana Netriová, Ilya B. Polovov, Catherine Bessada

Inorganic Chemistry

Chitosan Catalyzed Novel Piperidinium Dicoumarol: Green Synthesis, X-ray Diffraction, Hirshfeld Surface and DFT Studies

Abstract

Discussion(0)

Related publications

Chitosan–Cu Catalyzed Novel Ferrocenated Spiropyrrolidines: Green Synthesis, Single Crystal X-ray Diffraction, Hirshfeld Surface and Antibacterial Studies

Synthesis, structure elucidation, SC-XRD/DFT, molecular modelling simulations and DNA binding studies of 3,5-diphenyl-4,5-dihydro-1 <i>H</i> -pyrazole chalcones

Combining solid state NMR, powder X-ray diffraction, and DFT calculations for CsSc3F10 structure determination

Benzylidene-bis-(4-Hydroxycoumarin) and Benzopyrano-Coumarin Derivatives: Synthesis, 1H/13C-NMR Conformational and X-ray Crystal Structure Studies and In Vitro Antiviral Activity Evaluations

X-ray Diffraction, NMR Studies, and DFT Calculations of the Room and High Temperature Structures of Rubidium Cryolite, Rb<sub>3</sub>AlF<sub>6</sub>